Author Topic: reference in define of B97-D  (Read 2976 times)

Stefan

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reference in define of B97-D
« on: April 04, 2011, 04:46:57 am »
Hi,

I looked in define for the reference of B97-D. There is given J. Comput. Chem., 2004, 25, 1463-1473 as reference and to use $disp in the control file additionally. However, to the best of my knowledge $disp in Turbomole 6.0 uses the fit of 2006 and thus the correct reference in define should be  J.Comput. Chem., 2006, 27, 1787-1799. Uses TM 6.0 the version of 2004 or 2006 for B97-D?

Kind regards, Stefan